tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate

C23H33N3O4S — CID 90675700

IUPACtert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc(C(=O)N2CSC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H33N3O4S/c1-16-7-9-18(10-8-16)20(27)26-15-31-14-19(26)21(28)25-11-5-6-17(13-25)12-24-22(29)30-23(2,3)4/h7-10,17,19H,5-6,11-15H2,1-4H3,(H,24,29)/t17-,19+/m1/s1
InChIKeyACHFGIAAEUJFTR-MJGOQNOKSA-N
MW447.60 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675700) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675700
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc(C(=O)N2CSC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H33N3O4S/c1-16-7-9-18(10-8-16)20(27)26-15-31-14-19(26)21(28)25-11-5-6-17(13-25)12-24-22(29)30-23(2,3)4/h7-10,17,19H,5-6,11-15H2,1-4H3,(H,24,29)/t17-,19+/m1/s1
InChIKeyACHFGIAAEUJFTR-MJGOQNOKSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675700) is tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate is Cc1ccc(C(=O)N2CSC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is ACHFGIAAEUJFTR-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-16-7-9-18(10-8-16)20(27)26-15-31-14-19(26)21(28)25-11-5-6-17(13-25)12-24-22(29)30-23(2,3)4/h7-10,17,19H,5-6,11-15H2,1-4H3,(H,24,29)/t17-,19+/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 447.60 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[(4R)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).